3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid

C13H15Cl3N2O3 — CID 61185701

IUPAC3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl3N2O3/c1-3-6(2)10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyLHLJWDDCONWGAP-UHFFFAOYSA-N
MW353.63 g/mol
LogP4.27
Rot. Bonds5

About 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid

3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid (PubChem CID 61185701) has the molecular formula C13H15Cl3N2O3 and a molecular weight of 353.63 g/mol. Its IUPAC name is 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
PubChem CID61185701
Molecular FormulaC13H15Cl3N2O3
Molecular Weight353.63 g/mol
Exact Mass352.01
IUPAC Name3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl3N2O3/c1-3-6(2)10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyLHLJWDDCONWGAP-UHFFFAOYSA-N
XLogP4.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
(2S)-2-amino-3-methyl-N-(2,4,6-trichlorophenyl)pentanamide
CID 61173513
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid (CID 61185701) is 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid is CCC(C)C(NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is LHLJWDDCONWGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O3/c1-3-6(2)10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid?
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 353.63 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 61185701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).